AFIRサンプル

Version of Gaussian in use

3 Version of Gaussian in use
Seiji Mori June 27, 2018, 5:49 p.m. #31

- Regarding the use or embedding of the Gaussian program into the GRRM, it is supposed that  through aliases and environment variables we define which version of Gaussian program is connected to the GRRM (how it is explained in the manual in the section "how to run GRRM17 (with Gaussian 09)"( https://afir.sci.hokudai.ac.jp/documents/manual/9). Now, I was checking some of the files generated during a MIN  calculation and a SC-AFIR calculation , specifically the file xxx_PARAM.rrm that is generated during the calculation says explicitly 

"INPUT DATA SET OF THE GRRM VER. 13.X 

 Energy Calculation=GAUSSIAN03"  ( It must be "GRRM VER 17. and ....=GAUSSIAN09" because I am connecting to Gaussian 09.)

  • Adding a question
    Seiji Mori

     So this part of the output made me wonder which version of Gaussian is in use? The one that we define in the aliases? the one that it seems to come with the GRRM program or is there a way or keyword to define specifically the version of Gaussian that we want to use with the GRRM?

  • Re:
    Satoshi Maeda

    GRRMp calls GRRM.out and Gaussian 03/09/16 by "subgrr" and "subgau", respectively, defined in your submission/login shell (please see: https://afir.sci.hokudai.ac.jp/documents/manual/9). You can control versions that are called from GRRMp by changing "subgrr" and "subgau".

  • Adding a question
    Seiji Mori

    That's why we find that the message of Gaussian 03 a bit odd, because we have set "subgau" and "subgrr" to gaussian 09  and  GRRM17.out,  respectively and not Gaussian 03 or another version of GRRM.
    Could they be some errors in the system? is the program reading from somewhere else?. Even more odd, we don't even have installed Gaussian 03 in our server. 
     
    Thank you very much.